Information card for entry 4503187

Structure parameters

• Formula: C23 H23 Ca N O5
• Calculated formula: C23 H12 Ca N O5
• Title of publication: Novel Metal−Organic Frameworks Derived from Group II Metal Cations and Aryldicarboxylate Anionic Ligands
• Authors of publication: Williams, Colleen A.; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Schröder, Martin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 911
• a: 6.8739 ± 0.0011 Å
• b: 25.022 ± 0.004 Å
• c: 12.785 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2199 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No